5O07

The crystal structure of the human carbonic anhydrase II in complex with a nitroimidazole sulfamate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-04-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.250, 41.252, 71.733
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	25.286 - 1.800
Rwork	0.157
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ca2
RMSD bond length	0.012
RMSD bond angle	1.653
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.286	25.286	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.035	0.022	0.091
Number of reflections	22183
<I/σ(I)>	27.565
Completeness [%]	98.8	100	92.9
Redundancy	4.8	6.4	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.3 M SODIUM CITRATE, 100 MM TRIS-HCL